data_ECNU-21_calcined_refined_by_Yi_Luo(yi.luo@mmk.su.se)
_chemical_formula_structural       '[Si23.3Ge0.7O48]'
_chemical_formula_sum              'Si23.3Ge0.7O48'
_cell_formula_units_Z              1
                                   
_cell_length_a                     13.7419(3)
_cell_length_b                     17.1660(7)
_cell_length_c                     5.0296(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1186.37(8)

_symmetry_space_group_name_H-M     C222
_symmetry_Int_Tables_number        21
_symmetry_cell_setting             orthorhombic
_diffrn_ambient_temperature        295                                             

_pd_meas_number_of_points          8974                                     
_pd_meas_2theta_range_min          7.000                  
_pd_meas_2theta_range_max          80.000                  
_pd_meas_2theta_range_inc          0.008
_pd_meas_wavelength                1.5406     
                           
_pd_proc_ls_prof_R_factor          0.018
_pd_proc_ls_prof_wR_factor         0.133         
_pd_proc_ls_prof_wR_expected       0.089         

_refine_ls_number_parameters       75
_refine_ls_number_restraints       39


loop_
_symmetry_equiv_pos_as_xyz
	 'x, y, z '
	 '-x, y, -z '
	 'x, -y, -z '
	 '-x, -y, z '
	 'x+1/2, y+1/2, z '
	 '-x+1/2, y+1/2, -z '
	 'x+1/2, -y+1/2, -z '
	 '-x+1/2, -y+1/2, z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv

Si1 Ge   8     0.2080(6)  0.3340(7)  0.979(5)  0.019(15) 3.3(2)     
Si1 Si   8     0.2080(6)  0.3340(7)  0.979(5)  0.981(15) 3.3(2)
Si2 Ge   8     0.2016(7)  0.0908(5)  0.470(5)  0.032(15) 3.3(2)       
Si2 Si   8     0.2016(7)  0.0908(5)  0.470(5)  0.968(15) 3.3(2)     
Si3 Si   4     0.0000     0.1701(8)  0.500     1         3.3(2)
Si4 Ge   4     0.0000     0.2824(8)  0.000     0.07(2)   3.3(2)
Si4 Si   4     0.0000     0.2824(8)  0.000     0.93(2)   3.3(2)
O01 O    8     0.2349(15) 0.3639(14) 0.687(6)  1         2.5(2)
O02 O    8     0.2444(14) 0.1086(13) 0.185(7)  1         2.5(2) 
O03 O    8     0.0938(10) 0.3364(8)  0.029(6)  1         2.5(2)          
O04 O    4     0.2500     0.2500     0.038(10) 1         2.5(2)     
O05 O    8     0.0110(2)  0.2262(10) 0.751(4)  1         2.5(2)
O06 O    4     0.2064(13) 0.0000     0.500     1         2.5(2)
O07 O    8     0.0924(10) 0.1150(9)  0.477(7)  1         2.5(2)